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PUBCHEM-ZINC06416247

 MMsINC code: MMs03717325
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(CC)c1cc(ccc1)C(=O)C1C(N(CCN(CC)CC)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C25H30N2O4/c1-4-26(5-2)15-16-27-22(18-11-8-7-9-12-18)21(24(29)25(27)30)23(28)19-13-10-14-20(17-19)31-6-3/h7-14,17,21-22H,4-6,15-16H2,1-3H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.69084  SlogP: 3.4741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551289  Sterimol/B1: 2.99026  Sterimol/B2: 4.59994  Sterimol/B3: 4.96357
  Sterimol/B4: 6.42861  Sterimol/L: 20.7793 
 
 Surface and Volume Properties
  Accessible surface: 717.142  Positive charged surface: 459.673  Negative charged surface: 257.47  Volume: 422.5
  Hydrophobic surface: 552.813  Hydrophilic surface: 164.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03717326
PUBCHEM-ZINC06416247